[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C19H20N4O5S — CID 2434954

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCn1c(N)c(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(=O)n(C)c1=O
InChIInChI=1S/C19H20N4O5S/c1-22-17(20)16(18(26)23(2)19(22)27)12(24)10-28-15(25)9-5-8-14-21-11-6-3-4-7-13(11)29-14/h3-4,6-7H,5,8-10,20H2,1-2H3
InChIKeyIMZIKYGDXXLWOT-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.02
Rot. Bonds7

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 2434954) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID2434954
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCn1c(N)c(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(=O)n(C)c1=O
InChIInChI=1S/C19H20N4O5S/c1-22-17(20)16(18(26)23(2)19(22)27)12(24)10-28-15(25)9-5-8-14-21-11-6-3-4-7-13(11)29-14/h3-4,6-7H,5,8-10,20H2,1-2H3
InChIKeyIMZIKYGDXXLWOT-UHFFFAOYSA-N
XLogP1.02
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 2434954) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is Cn1c(N)c(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is IMZIKYGDXXLWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-22-17(20)16(18(26)23(2)19(22)27)12(24)10-28-15(25)9-5-8-14-21-11-6-3-4-7-13(11)29-14/h3-4,6-7H,5,8-10,20H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 416.46 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 2434954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).